Azinphos-ethyl_CONF421_water

Title:	Azinphos-ethyl_CONF421_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387400
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Azinphos-ethyl_CONF421_water
S	1.167989	1.029827	-1.577377
S	3.548630	-1.204248	-1.163452
P	2.184686	-0.204235	-0.247026
O	0.983205	-1.019255	0.417908
O	2.666923	0.697348	0.985082
O	-1.960882	1.313296	-2.122645
N	-1.079596	1.288951	-0.039025
N	-1.067423	0.946348	1.260945
N	-1.982268	0.254685	1.745123
C	0.088194	2.009627	-0.477096
C	-3.095684	0.119183	-0.407716
C	-2.044657	0.941697	-0.966478
C	-3.014966	-0.201735	0.947561
C	-4.148841	-0.362553	-1.185070
C	-3.990029	-1.010970	1.534192
C	1.248495	-1.994528	1.455085
C	3.984035	1.280829	1.056882
C	-5.106957	-1.161434	-0.599245
C	-5.025696	-1.485409	0.759544
C	0.071039	-2.928355	1.544180
C	4.188152	2.396424	0.062358
H	-0.198636	2.884554	-1.057608
H	0.633516	2.347362	0.399534
H	-4.207951	-0.113446	-2.235720
H	-3.916951	-1.255943	2.585167
H	2.159565	-2.546963	1.213728
H	1.407162	-1.469120	2.397580
H	4.063540	1.650288	2.077590
H	4.729877	0.495348	0.923643
H	-5.926983	-1.542096	-1.192546
H	-5.783819	-2.115238	1.204670
H	0.263863	-3.664532	2.324443
H	-0.846274	-2.400310	1.804638
H	-0.086713	-3.465231	0.608997
H	5.154700	2.862683	0.255321
H	4.198478	2.033748	-0.965416
H	3.421173	3.165442	0.155092

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C10	1.826632
S1	P3	2.080004
S2	P3	1.923592
P3	O5	1.601092
P3	O4	1.596857
O4	C16	1.448196
O5	C17	1.442355
O6	C12	1.217303
N7	N8	1.344413
N7	C12	1.382786
N7	C10	1.440491
N8	N9	1.244897
N9	C13	1.382349
C10	H23	1.086242
C10	H22	1.088468
C11	C13	1.395091
C11	C12	1.446859
C11	C14	1.394808
C13	C15	1.396333
C14	C18	1.378183
C14	H24	1.081394
C15	C19	1.377599
C15	H25	1.081619
C16	C20	1.505448
C16	H27	1.090654
C16	H26	1.092468
C17	H28	1.088424
C17	C21	1.508408
C17	H29	1.091336
C18	C19	1.399239
C18	H30	1.081366
C19	H31	1.081468
C20	H32	1.089930
C20	H33	1.090015
C20	H34	1.089811
C21	H35	1.090343
C21	H36	1.089936
C21	H37	1.090067

Solvation input


CPCM Dielectric	-0.03510823Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1994.76376442	Eh
Nuclear Repulsion	2278.32211644	Eh
Electronic Energy	-4273.08588086	Eh
One Electron Energy	-7273.74950780	Eh
Two Electron Energy	3000.66362694	Eh
Potential Energy	-3983.84667293	Eh
Kinetic Energy	1989.08290852	Eh
Virial Ratio	2.00285602
Dispersion correction	-0.020217215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.04015	-4.52519	-1.48503
y	-3.00466	3.16495	0.16029
z	10.57126	-8.37113	2.20012
μ [Debye]			6.75925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76376442	Eh
Final Single Point Energy	-1994.78398163
CPCM Dielectric	-0.03510823	Eh
Nuclear Repulsion	2278.32211644	Eh
Dispersion correction	-0.020217215	Eh

Report data

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